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Record Nr. |
UNINA990002000340403321 |
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Autore |
Ray, Robert Henry |
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Titolo |
Experimental Biology : measurement and analysis / R. H. Ray |
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Pubbl/distr/stampa |
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New York : Reinhold Publishing Corporation, 1964 |
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Descrizione fisica |
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Locazione |
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Collocazione |
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Lingua di pubblicazione |
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Materiale a stampa |
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Livello bibliografico |
Monografia |
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2. |
Record Nr. |
UNINA9911020472203321 |
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Titolo |
Multidimensional quantum dynamics : MCTDH theory and applications / / edited by Hans-Dieter Meyer, Fabien Gatti, Graham A. Worth |
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Pubbl/distr/stampa |
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Weinheim, : Wiley-VCH |
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Chichester, 2009 |
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ISBN |
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9786612139895 |
9781282139893 |
1282139894 |
9783527627400 |
3527627405 |
9783527627417 |
3527627413 |
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Descrizione fisica |
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1 online resource (445 p.) |
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Altri autori (Persone) |
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GattiFabien |
MeyerHans-Dieter <1947-> |
WorthGraham |
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Disciplina |
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Soggetti |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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Multidimensional Quantum Dynamics; Contents; Preface; List of Contributors; List of Symbols; 1 Introduction; Part 1 Theory; 2 The Road to MCTDH; 2.1 The Standard Method; 2.2 Time-Dependent Hartree; 3 Basic MCTDH Theory; 3.1 Wavefunction Ansatz and Equations of Motion; 3.2 The Constraint Operator; 3.3 Efficiency and Memory Requirements; 3.4 Multistate Calculations; 3.5 Parametrized Basis Functions: G-MCTDH; 4 Integration Schemes; 4.1 The Variable Mean-Field (VMF) Integration Scheme; 4.2 A Simple Constant Mean-Field (CMF) Integration Scheme; 4.3 Why CMF Works; 4.4 Second-Order CMF Scheme |
5 Preparation of the Initial Wavepacket5.1 Initial Wavepacket as Hartree Product; 5.2 Eigenstates and Operated Wavefunctions; 6 Analysis of the Propagated Wavepacket; 6.1 Runtime Analysis of Accuracy; 6.2 Spectra; 6.2.1 Photoabsorption Spectra; 6.2.2 Eigenvalues and Filter Diagonalization; 6.2.3 Time-Resolved Spectra; 6.3 Optimal Control; 6.4 State Populations; 6.5 Reaction Probabilities; 7 MCTDH for Density Operator; 7.1 Wavefunctions and Density Operators; 7.2 Type I Density Operators; 7.3 Type II Density Operators; 7.4 Properties of MCTDH Density Operator Propagation |
8 Computing Eigenstates by Relaxation and Improved Relaxation8.1 Relaxation; 8.2 Improved Relaxation; 8.3 Technical Details; 9 Iterative Diagonalization of Operators; 9.1 Operators Defined by Propagation; 9.2 A Modified Lanczos Scheme; 9.3 The State-Averaged MCTDH Approach; 10 Correlation Discrete Variable Representation; 10.1 Introduction; 10.2 Time-Dependent Discrete Variable Representation; 10.3 Correlation Discrete Variable Representation; 10.4 Symmetry-Adapted Correlation Discrete Variable Representation; 10.5 Multidimensional Correlation Discrete Variable Representation |
11 Potential Representations (potfit)11.1 Expansion in Product Basis Sets; 11.2 Optimizing the Coefficients; 11.3 Optimizing the Basis; 11.4 The potfit Algorithm; 11.5 Contraction Over One Particle; 11.6 Separable Weights; 11.7 Non-Separable Weights; 11.8 Computational Effort and Memory Request; 12 Kinetic Energy Operators; 12.1 Introduction; 12.2 Vector Parametrization and Properties of Angular Momenta; 12.2.1 Examples; 12.2.2 General Formulation; 12.2.2.1 Defining a Set of N - 1 Vectors and the Corresponding Classical Kinetic Energy |
12.2.2.2 Introduction of the Body-Fixed Frame and Quantization12.2.2.3 Introduction of the Body-Fixed Projections of the Angular Momenta Associated With the N - 1 Vectors; 12.3 General Expression of KEO in Standard Polyspherical Coordinates; 12.3.1 General Expression; 12.3.1.1 Definition of the BF frame: Figure 12.3; 12.3.1.2 Polyspherical Parametrization; 12.3.1.3 Properties of the BF Projections of the Angular Momenta; 12.3.1.4 General Expression of the KEO in Polyspherical Coordinates; 12.3.1.5 Introduction of a Primitive Basis Set of Spherical Harmonics; 12.4 Examples |
12.4.1 Scattering Systems: H(2) + H(2) |
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Sommario/riassunto |
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The first book dedicated to this new and powerful computational method begins with a comprehensive description of MCTDH and its theoretical background. There then follows a discussion of recent extensions of MCTDH, such as the treatment of identical particles, leading to the MCTDHF and MCTDHB methods for fermions and bosons. The third section presents a wide spectrum of very different applications to reflect the large diversity of problems that can be |
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tackled by MCTDH.The result is handbook and ready reference for theoretical chemists, physicists, chemists, graduate students, lecturers and |
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